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Cis-1,2-Cyclohexanedicarboxylic Anhydride
CAS: 13149-00-3 | C8H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13149-00-3
Molecular Formula:
C8H10O3
Molecular Mass:
154.16 g/mol
Names and Synonyms:
Cis-1,2-Cyclohexanedicarboxylic Anhydride
1,3-Isobenzofurandione, hexahydro-, (3aR,7aS)-rel-
1,2-Cyclohexanedicarboxylic anhydride, cis-
1,3-Isobenzofurandione, hexahydro-, cis-
rel-(3aR,7aS)-Hexahydro-1,3-isobenzofurandione
cis-1,2-Cyclohexanedicarboxylic anhydride
cis-Hexahydrophthalic anhydride
cis-Cyclohexane-1,2-dicarboxylic acid anhydride
rel-(3aR,7aS)-Hexahydroisobenzofuran-1,3-dione
cis-1,2-Cyclohexanecarboxylic acid anhydride
Identifiers:
SMILES:
O=C1OC(=O)[C@@H]2CCCC[C@H]12
InChI:
InChI=1/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2/t5-,6+
Key Properties
Boiling Point
158-160 °C @ Press: 17 Torr
CAS Common Chemistry
Melting Point
72.0-72.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.16 g/mol | CAS Common Chemistry |
| 154.165 g/mol | RDKit | |
| 154.06299417999998 g/mol | RDKit | |
| Boiling Point | 158-160 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=O)C2CCCCC12 | CAS Common Chemistry |
| InChI | InChI=1/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2/t5-,6+ | CAS Common Chemistry |
| InChI Key | InChIKey=MUTGBJKUEZFXGO-OLQVQODUNA-N | CAS Common Chemistry |
| Melting Point | 72.0-72.5 °C | CAS Common Chemistry |
| Name | cis-1,2-Cyclohexanedicarboxylic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | 0.8761999999999999 | RDKit |
| Molar Refractivity | 36.547000000000004 | RDKit |
